REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cno_1_B DATA FIRST_RESID 185 DATA SEQUENCE HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.333 175.328 0.008 0.000 0.993 185 H CA 0.000 56.052 56.048 0.006 0.000 1.023 185 H CB 0.000 29.765 29.762 0.005 0.000 1.292 186 K N 2.415 122.900 120.400 0.142 0.000 2.444 186 K HA 0.691 5.010 4.320 -0.000 0.000 0.252 186 K C -0.267 176.376 176.600 0.073 0.000 0.993 186 K CA -0.912 55.425 56.287 0.084 0.000 0.847 186 K CB 3.064 35.598 32.500 0.056 0.000 1.340 186 K HN 0.502 nan 8.250 nan 0.000 0.446 187 I N -1.868 118.735 120.570 0.055 0.000 2.892 187 I HA 0.566 4.736 4.170 -0.000 0.000 0.306 187 I C -2.609 173.541 176.117 0.055 0.000 1.078 187 I CA -2.660 58.670 61.300 0.049 0.000 1.032 187 I CB 1.494 39.517 38.000 0.039 0.000 1.229 187 I HN 0.297 nan 8.210 nan 0.000 0.435 188 P HA 0.096 nan 4.420 nan 0.000 0.268 188 P C 0.931 178.285 177.300 0.090 0.000 1.205 188 P CA -0.569 62.570 63.100 0.066 0.000 0.771 188 P CB 1.031 32.770 31.700 0.066 0.000 0.858 189 V N -0.456 119.511 119.914 0.088 0.000 3.141 189 V HA -0.078 4.042 4.120 -0.000 0.000 0.265 189 V C 1.107 177.317 176.094 0.194 0.000 1.126 189 V CA 1.384 63.757 62.300 0.121 0.000 1.141 189 V CB -0.823 31.053 31.823 0.088 0.000 0.743 189 V HN 0.397 nan 8.190 nan 0.000 0.492 190 E N 1.133 121.420 120.200 0.146 0.000 2.474 190 E HA 0.407 4.757 4.350 -0.000 0.000 0.195 190 E C 1.103 177.891 176.600 0.313 0.000 1.039 190 E CA 0.609 57.092 56.400 0.138 0.000 0.881 190 E CB 0.624 30.334 29.700 0.017 0.000 0.970 190 E HN 0.761 nan 8.360 nan 0.000 0.486 191 A N 1.532 124.507 122.820 0.258 0.000 2.332 191 A HA 0.185 4.505 4.320 -0.000 0.000 0.258 191 A C 0.224 177.940 177.584 0.220 0.000 1.087 191 A CA -0.095 52.068 52.037 0.209 0.000 0.802 191 A CB 0.243 19.310 19.000 0.111 0.000 1.042 191 A HN 0.211 nan 8.150 nan 0.000 0.489 192 D N -1.497 118.979 120.400 0.126 0.000 2.947 192 D HA -0.149 4.491 4.640 -0.000 0.000 0.224 192 D C -0.873 175.362 176.300 -0.107 0.000 1.132 192 D CA 1.324 55.319 54.000 -0.007 0.000 0.801 192 D CB -1.698 39.049 40.800 -0.087 0.000 1.097 192 D HN 0.393 nan 8.370 nan 0.000 0.431 193 F N 0.235 120.173 119.950 -0.020 0.000 2.508 193 F HA 0.616 5.142 4.527 -0.000 0.000 0.325 193 F C 0.442 176.173 175.800 -0.115 0.000 1.090 193 F CA -0.875 57.053 58.000 -0.120 0.000 0.945 193 F CB 1.895 40.845 39.000 -0.085 0.000 1.156 193 F HN -0.096 nan 8.300 nan 0.000 0.463 194 L N 4.231 125.414 121.223 -0.066 0.000 2.406 194 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 194 L C -1.902 174.870 176.870 -0.163 0.000 0.980 194 L CA -0.604 54.242 54.840 0.010 0.000 0.831 194 L CB 1.186 43.306 42.059 0.102 0.000 1.253 194 L HN 0.517 nan 8.230 nan 0.000 0.406 195 Y N 4.021 124.357 120.300 0.061 0.000 2.356 195 Y HA 0.599 5.148 4.550 -0.000 0.000 0.334 195 Y C 0.430 176.245 175.900 -0.141 0.000 0.958 195 Y CA -0.769 57.257 58.100 -0.124 0.000 1.196 195 Y CB 1.839 40.150 38.460 -0.248 0.000 1.137 195 Y HN 0.609 nan 8.280 nan 0.000 0.485 196 A N 4.601 127.421 122.820 -0.001 0.000 2.582 196 A HA 0.493 4.813 4.320 -0.000 0.000 0.336 196 A C -1.211 176.354 177.584 -0.032 0.000 1.445 196 A CA -0.486 51.614 52.037 0.105 0.000 0.997 196 A CB -0.723 18.457 19.000 0.300 0.000 1.148 196 A HN 0.693 nan 8.150 nan 0.000 0.514 197 Y N 1.190 121.456 120.300 -0.056 0.000 2.309 197 Y HA 0.193 4.743 4.550 -0.000 0.000 0.327 197 Y C 1.901 177.357 175.900 -0.739 0.000 1.172 197 Y CA 0.659 58.615 58.100 -0.240 0.000 1.280 197 Y CB 1.335 39.716 38.460 -0.131 0.000 1.234 197 Y HN 0.763 nan 8.280 nan 0.000 0.512 198 S N -0.423 114.835 115.700 -0.738 0.000 2.453 198 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 198 S C 0.691 175.042 174.600 -0.415 0.000 1.005 198 S CA 0.902 58.411 58.200 -1.151 0.000 0.949 198 S CB -0.026 62.904 63.200 -0.449 0.000 0.774 198 S HN 0.676 nan 8.310 nan 0.000 0.510 199 T N 0.202 114.642 114.554 -0.190 0.000 2.843 199 T HA 0.660 5.010 4.350 -0.000 0.000 0.302 199 T C -0.844 173.808 174.700 -0.081 0.000 1.232 199 T CA -0.234 61.818 62.100 -0.079 0.000 1.009 199 T CB 1.477 70.344 68.868 -0.001 0.000 1.254 199 T HN 0.482 nan 8.240 nan 0.000 0.504 200 A N 2.724 125.488 122.820 -0.092 0.000 2.406 200 A HA 0.610 4.929 4.320 -0.000 0.000 0.243 200 A C -2.411 175.169 177.584 -0.006 0.000 1.082 200 A CA -0.963 51.016 52.037 -0.097 0.000 0.786 200 A CB -0.679 18.196 19.000 -0.209 0.000 1.029 200 A HN 0.627 nan 8.150 nan 0.000 0.495 201 P HA 0.234 nan 4.420 nan 0.000 0.262 201 P C 0.966 178.289 177.300 0.038 0.000 1.182 201 P CA 1.983 65.031 63.100 -0.087 0.000 0.761 201 P CB 0.507 32.135 31.700 -0.120 0.000 0.795 202 G N 1.093 109.854 108.800 -0.065 0.000 2.179 202 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 202 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 202 G C -0.222 174.513 174.900 -0.275 0.000 0.977 202 G CA -0.273 44.728 45.100 -0.165 0.000 0.641 202 G HN 0.433 nan 8.290 nan 0.000 0.533 203 Y N -0.485 119.723 120.300 -0.154 0.000 2.453 203 Y HA 0.685 5.235 4.550 -0.001 0.000 0.326 203 Y C 0.993 176.811 175.900 -0.136 0.000 1.186 203 Y CA -1.249 56.773 58.100 -0.131 0.000 1.200 203 Y CB 0.688 39.130 38.460 -0.030 0.000 1.247 203 Y HN 0.163 nan 8.280 nan 0.000 0.482 204 Y N 0.142 120.455 120.300 0.021 0.000 2.330 204 Y HA 0.211 4.761 4.550 -0.000 0.000 0.341 204 Y C 0.659 176.451 175.900 -0.180 0.000 1.278 204 Y CA 0.342 58.347 58.100 -0.158 0.000 1.453 204 Y CB 0.842 39.106 38.460 -0.327 0.000 1.342 204 Y HN 0.409 nan 8.280 nan 0.000 0.590 205 S N 1.663 117.304 115.700 -0.098 0.000 2.519 205 S HA 0.388 4.857 4.470 -0.000 0.000 0.309 205 S C -1.470 172.898 174.600 -0.387 0.000 1.100 205 S CA -0.800 57.312 58.200 -0.147 0.000 1.059 205 S CB 0.294 63.454 63.200 -0.067 0.000 1.008 205 S HN 0.516 nan 8.310 nan 0.000 0.478 206 W N 3.452 124.466 121.300 -0.477 0.000 2.316 206 W HA 0.627 5.287 4.660 -0.001 0.000 0.321 206 W C 0.705 176.748 176.519 -0.793 0.000 1.203 206 W CA -0.566 56.253 57.345 -0.875 0.000 1.214 206 W CB 0.741 29.008 29.460 -1.989 0.000 1.169 206 W HN 0.593 nan 8.180 nan 0.000 0.561 207 R N 2.880 123.230 120.500 -0.250 0.000 2.604 207 R HA 0.243 4.583 4.340 -0.000 0.000 0.281 207 R C -1.152 175.210 176.300 0.104 0.000 1.020 207 R CA -0.725 55.332 56.100 -0.072 0.000 0.899 207 R CB 1.235 31.512 30.300 -0.040 0.000 1.205 207 R HN 0.543 nan 8.270 nan 0.000 0.450 208 N N 2.117 120.953 118.700 0.226 0.000 2.426 208 N HA 0.003 4.742 4.740 -0.000 0.000 0.257 208 N C 0.463 176.072 175.510 0.165 0.000 1.002 208 N CA 0.050 53.263 53.050 0.271 0.000 0.942 208 N CB 1.685 40.397 38.487 0.375 0.000 1.112 208 N HN 0.784 nan 8.380 nan 0.000 0.499 209 S N 3.743 119.518 115.700 0.125 0.000 2.441 209 S HA -0.158 4.312 4.470 -0.000 0.000 0.242 209 S C 1.124 175.772 174.600 0.080 0.000 1.018 209 S CA 1.094 59.344 58.200 0.083 0.000 0.988 209 S CB 0.043 63.282 63.200 0.064 0.000 0.778 209 S HN 0.673 nan 8.310 nan 0.000 0.498 210 K N 0.120 120.578 120.400 0.097 0.000 2.387 210 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 210 K C 0.838 177.493 176.600 0.092 0.000 1.127 210 K CA 0.624 56.960 56.287 0.081 0.000 0.950 210 K CB 0.230 32.773 32.500 0.071 0.000 1.017 210 K HN 0.267 nan 8.250 nan 0.000 0.519 211 D N 0.288 120.765 120.400 0.129 0.000 2.367 211 D HA 0.107 4.747 4.640 -0.000 0.000 0.207 211 D C 0.878 177.267 176.300 0.148 0.000 1.034 211 D CA 0.661 54.745 54.000 0.140 0.000 0.861 211 D CB 1.035 41.945 40.800 0.183 0.000 0.943 211 D HN 0.287 nan 8.370 nan 0.000 0.515 212 G N 1.147 110.036 108.800 0.149 0.000 2.566 212 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.599 212 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.599 212 G C -0.117 174.886 174.900 0.171 0.000 1.292 212 G CA -0.330 44.847 45.100 0.129 0.000 0.922 212 G HN 0.291 nan 8.290 nan 0.000 0.514 213 S N -0.336 115.441 115.700 0.129 0.000 2.572 213 S HA 0.333 4.803 4.470 -0.000 0.000 0.279 213 S C 1.239 175.953 174.600 0.189 0.000 1.341 213 S CA 0.696 58.971 58.200 0.125 0.000 1.043 213 S CB 0.725 63.988 63.200 0.106 0.000 0.887 213 S HN 0.871 nan 8.310 nan 0.000 0.516 214 W N 1.478 122.700 121.300 -0.130 0.000 2.335 214 W HA -0.081 4.579 4.660 -0.001 0.000 0.311 214 W C 2.032 178.341 176.519 -0.351 0.000 1.213 214 W CA 0.183 57.163 57.345 -0.609 0.000 1.274 214 W CB -1.616 27.369 29.460 -0.792 0.000 1.148 214 W HN 0.885 nan 8.180 nan 0.000 0.498 215 F N 0.980 120.945 119.950 0.026 0.000 2.075 215 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 215 F C 2.121 177.954 175.800 0.055 0.000 1.113 215 F CA 1.518 59.544 58.000 0.042 0.000 1.218 215 F CB -0.820 38.221 39.000 0.068 0.000 0.984 215 F HN -0.327 nan 8.300 nan 0.000 0.472 216 I N 0.559 121.084 120.570 -0.075 0.000 2.286 216 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 216 I C 2.317 178.370 176.117 -0.106 0.000 1.115 216 I CA 1.300 62.490 61.300 -0.183 0.000 1.392 216 I CB -1.624 36.366 38.000 -0.017 0.000 1.065 216 I HN 0.356 nan 8.210 nan 0.000 0.418 217 Q N 0.348 120.147 119.800 -0.002 0.000 2.061 217 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 217 Q C 2.459 178.489 176.000 0.050 0.000 0.984 217 Q CA 2.157 57.995 55.803 0.059 0.000 0.846 217 Q CB -0.161 28.675 28.738 0.163 0.000 0.902 217 Q HN 0.424 nan 8.270 nan 0.000 0.421 218 S N 1.012 116.737 115.700 0.043 0.000 2.368 218 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 218 S C 1.853 176.450 174.600 -0.006 0.000 1.029 218 S CA 0.911 59.158 58.200 0.079 0.000 0.988 218 S CB -0.284 62.996 63.200 0.133 0.000 0.838 218 S HN 0.244 nan 8.310 nan 0.000 0.462 219 L N 1.620 122.736 121.223 -0.178 0.000 2.012 219 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 219 L C 2.260 179.086 176.870 -0.073 0.000 1.073 219 L CA 1.744 56.463 54.840 -0.202 0.000 0.748 219 L CB -1.022 40.733 42.059 -0.506 0.000 0.891 219 L HN 0.325 nan 8.230 nan 0.000 0.431 220 C N -0.342 118.910 119.300 -0.080 0.000 2.429 220 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 220 C C 3.010 177.994 174.990 -0.010 0.000 1.262 220 C CA 0.569 59.561 59.018 -0.044 0.000 1.733 220 C CB -1.670 26.045 27.740 -0.040 0.000 2.010 220 C HN 0.738 nan 8.230 nan 0.000 0.483 221 A N 0.241 123.069 122.820 0.014 0.000 1.902 221 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 221 A C 2.163 179.773 177.584 0.044 0.000 1.181 221 A CA 1.783 53.836 52.037 0.027 0.000 0.623 221 A CB -0.450 18.583 19.000 0.055 0.000 0.818 221 A HN 0.481 nan 8.150 nan 0.000 0.443 222 M N -0.623 119.039 119.600 0.102 0.000 2.254 222 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 222 M C 2.123 178.551 176.300 0.213 0.000 1.066 222 M CA 1.048 56.478 55.300 0.217 0.000 1.123 222 M CB -1.324 31.431 32.600 0.258 0.000 1.388 222 M HN 0.380 nan 8.290 nan 0.000 0.425 223 L N -0.183 121.114 121.223 0.125 0.000 2.056 223 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 223 L C 2.475 179.362 176.870 0.029 0.000 1.078 223 L CA 1.217 56.108 54.840 0.085 0.000 0.749 223 L CB -0.497 41.543 42.059 -0.032 0.000 0.901 223 L HN 0.283 nan 8.230 nan 0.000 0.433 224 K N -0.338 120.054 120.400 -0.012 0.000 2.063 224 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 224 K C 2.115 178.673 176.600 -0.071 0.000 1.048 224 K CA 1.714 57.976 56.287 -0.041 0.000 0.928 224 K CB -0.135 32.338 32.500 -0.045 0.000 0.713 224 K HN 0.330 nan 8.250 nan 0.000 0.442 225 Q N -0.558 119.164 119.800 -0.130 0.000 2.212 225 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 225 Q C 0.658 176.396 176.000 -0.436 0.000 0.950 225 Q CA 1.164 56.757 55.803 -0.351 0.000 0.863 225 Q CB 0.346 28.742 28.738 -0.569 0.000 0.944 225 Q HN 0.360 nan 8.270 nan 0.000 0.465 226 Y N -1.688 118.672 120.300 0.100 0.000 2.527 226 Y HA 0.455 5.005 4.550 -0.000 0.000 0.247 226 Y C 1.644 177.677 175.900 0.222 0.000 1.138 226 Y CA -0.000 58.188 58.100 0.147 0.000 1.228 226 Y CB 0.291 38.849 38.460 0.163 0.000 1.252 226 Y HN 0.187 nan 8.280 nan 0.000 0.531 227 A N 0.577 123.591 122.820 0.324 0.000 2.024 227 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 227 A C 1.562 179.434 177.584 0.479 0.000 1.164 227 A CA 2.137 54.413 52.037 0.398 0.000 0.643 227 A CB -0.489 18.610 19.000 0.165 0.000 0.806 227 A HN 0.452 nan 8.150 nan 0.000 0.451 228 D N -1.621 118.955 120.400 0.294 0.000 2.342 228 D HA 0.099 4.738 4.640 -0.000 0.000 0.221 228 D C 0.943 177.206 176.300 -0.062 0.000 1.101 228 D CA 0.315 54.402 54.000 0.145 0.000 0.837 228 D CB 0.088 40.886 40.800 -0.003 0.000 0.938 228 D HN 0.521 nan 8.370 nan 0.000 0.508 229 K N -0.640 119.907 120.400 0.245 0.000 2.556 229 K HA 0.295 4.615 4.320 -0.000 0.000 0.201 229 K C 0.466 177.320 176.600 0.423 0.000 1.423 229 K CA 0.016 56.442 56.287 0.231 0.000 1.010 229 K CB 1.275 33.927 32.500 0.254 0.000 1.409 229 K HN -0.013 nan 8.250 nan 0.000 0.538 230 L N 1.449 122.966 121.223 0.490 0.000 2.319 230 L HA 0.358 4.697 4.340 -0.000 0.000 0.267 230 L C 0.071 177.157 176.870 0.361 0.000 1.011 230 L CA -1.065 54.027 54.840 0.420 0.000 0.818 230 L CB 1.644 43.864 42.059 0.268 0.000 1.316 230 L HN 0.052 nan 8.230 nan 0.000 0.432 231 E N 0.594 120.871 120.200 0.128 0.000 2.383 231 E HA -0.053 4.297 4.350 -0.000 0.000 0.264 231 E C 0.450 176.954 176.600 -0.161 0.000 1.050 231 E CA -0.028 56.100 56.400 -0.454 0.000 0.896 231 E CB 0.784 30.060 29.700 -0.707 0.000 0.982 231 E HN 0.443 nan 8.360 nan 0.000 0.424 232 F N 4.325 124.030 119.950 -0.408 0.000 2.115 232 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 232 F C 1.925 177.679 175.800 -0.077 0.000 1.092 232 F CA 1.586 59.477 58.000 -0.182 0.000 1.245 232 F CB -0.150 38.672 39.000 -0.297 0.000 0.995 232 F HN 0.482 nan 8.300 nan 0.000 0.481 233 M N -0.766 118.703 119.600 -0.217 0.000 2.159 233 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 233 M C 2.261 178.541 176.300 -0.033 0.000 1.063 233 M CA 1.671 56.839 55.300 -0.220 0.000 1.110 233 M CB -1.804 30.695 32.600 -0.169 0.000 1.374 233 M HN 0.363 nan 8.290 nan 0.000 0.411 234 H N -0.700 118.326 119.070 -0.074 0.000 2.428 234 H HA 0.035 4.590 4.556 -0.001 0.000 0.296 234 H C 2.219 177.518 175.328 -0.048 0.000 1.062 234 H CA 0.695 56.711 56.048 -0.054 0.000 1.350 234 H CB 0.266 30.008 29.762 -0.034 0.000 1.403 234 H HN 0.284 nan 8.280 nan 0.000 0.533 235 I N 0.786 121.440 120.570 0.140 0.000 2.202 235 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 235 I C 2.060 178.234 176.117 0.094 0.000 1.091 235 I CA 1.078 62.477 61.300 0.166 0.000 1.368 235 I CB -0.158 38.067 38.000 0.375 0.000 1.058 235 I HN 0.240 nan 8.210 nan 0.000 0.410 236 L N 0.072 121.276 121.223 -0.031 0.000 2.191 236 L HA -0.192 4.147 4.340 -0.000 0.000 0.212 236 L C 2.534 179.419 176.870 0.025 0.000 1.103 236 L CA 1.302 56.109 54.840 -0.055 0.000 0.769 236 L CB -0.828 41.075 42.059 -0.260 0.000 0.908 236 L HN 0.285 nan 8.230 nan 0.000 0.438 237 T N -1.048 113.517 114.554 0.019 0.000 2.821 237 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 237 T C 2.026 176.746 174.700 0.034 0.000 1.046 237 T CA 0.775 62.891 62.100 0.027 0.000 1.139 237 T CB -0.056 68.822 68.868 0.017 0.000 0.871 237 T HN 0.214 nan 8.240 nan 0.000 0.454 238 R N 0.903 121.419 120.500 0.028 0.000 2.092 238 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 238 R C 2.481 178.842 176.300 0.102 0.000 1.119 238 R CA 0.671 56.795 56.100 0.040 0.000 0.970 238 R CB -1.316 28.993 30.300 0.016 0.000 0.864 238 R HN 0.327 nan 8.270 nan 0.000 0.440 239 V N 2.242 122.229 119.914 0.122 0.000 2.343 239 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 239 V C 1.902 178.107 176.094 0.186 0.000 1.051 239 V CA 1.779 64.174 62.300 0.159 0.000 1.036 239 V CB -0.579 31.342 31.823 0.164 0.000 0.654 239 V HN 0.248 nan 8.190 nan 0.000 0.451 240 N N 0.252 119.045 118.700 0.154 0.000 2.069 240 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 240 N C 1.978 177.559 175.510 0.119 0.000 1.031 240 N CA 1.681 54.813 53.050 0.137 0.000 0.852 240 N CB -0.445 38.094 38.487 0.087 0.000 1.018 240 N HN 0.435 nan 8.380 nan 0.000 0.423 241 R N 1.129 121.685 120.500 0.092 0.000 2.096 241 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 241 R C 2.065 178.426 176.300 0.101 0.000 1.127 241 R CA 1.357 57.502 56.100 0.075 0.000 0.968 241 R CB -0.028 30.300 30.300 0.047 0.000 0.861 241 R HN 0.152 nan 8.270 nan 0.000 0.440 242 K N -0.145 120.336 120.400 0.135 0.000 2.026 242 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 242 K C 1.825 178.593 176.600 0.280 0.000 1.048 242 K CA 1.638 58.030 56.287 0.174 0.000 0.929 242 K CB 0.027 32.647 32.500 0.200 0.000 0.713 242 K HN 0.069 nan 8.250 nan 0.000 0.439 243 V N 1.228 121.320 119.914 0.297 0.000 2.358 243 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 243 V C 2.417 178.681 176.094 0.284 0.000 1.047 243 V CA 1.960 64.462 62.300 0.337 0.000 1.035 243 V CB -0.613 31.366 31.823 0.261 0.000 0.658 243 V HN 0.506 nan 8.190 nan 0.000 0.452 244 A N 0.505 123.435 122.820 0.183 0.000 1.933 244 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 244 A C 2.443 180.069 177.584 0.069 0.000 1.175 244 A CA 2.575 54.682 52.037 0.118 0.000 0.628 244 A CB -0.700 18.347 19.000 0.079 0.000 0.814 244 A HN 0.648 nan 8.150 nan 0.000 0.444 245 T N -3.460 111.127 114.554 0.054 0.000 3.033 245 T HA 0.121 4.471 4.350 -0.000 0.000 0.248 245 T C 1.435 176.082 174.700 -0.088 0.000 1.040 245 T CA 0.973 63.066 62.100 -0.011 0.000 1.133 245 T CB -0.131 68.730 68.868 -0.011 0.000 0.895 245 T HN 0.507 nan 8.240 nan 0.000 0.465 246 E N -0.080 120.047 120.200 -0.123 0.000 2.478 246 E HA 0.266 4.615 4.350 -0.000 0.000 0.194 246 E C -0.760 175.378 176.600 -0.771 0.000 1.045 246 E CA 0.057 56.212 56.400 -0.410 0.000 0.868 246 E CB 0.168 29.569 29.700 -0.498 0.000 0.885 246 E HN 0.511 nan 8.360 nan 0.000 0.505 247 F N 0.530 120.208 119.950 -0.454 0.000 2.532 247 F HA 0.437 4.964 4.527 -0.001 0.000 0.321 247 F C -0.026 175.284 175.800 -0.818 0.000 1.089 247 F CA -0.896 56.556 58.000 -0.913 0.000 0.926 247 F CB 1.982 39.990 39.000 -1.653 0.000 1.168 247 F HN -0.273 nan 8.300 nan 0.000 0.459 248 E N 1.021 120.853 120.200 -0.613 0.000 2.354 248 E HA 0.354 4.704 4.350 -0.000 0.000 0.283 248 E C -1.390 175.138 176.600 -0.121 0.000 0.938 248 E CA -0.640 55.596 56.400 -0.272 0.000 0.777 248 E CB 1.701 31.296 29.700 -0.174 0.000 1.222 248 E HN 0.643 nan 8.360 nan 0.000 0.423 249 S N 3.037 118.679 115.700 -0.097 0.000 2.592 249 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 249 S C -0.429 174.166 174.600 -0.007 0.000 1.326 249 S CA -0.576 57.504 58.200 -0.201 0.000 1.024 249 S CB 0.620 63.192 63.200 -1.047 0.000 0.921 249 S HN 0.432 nan 8.310 nan 0.000 0.527 250 F N 1.404 121.358 119.950 0.007 0.000 2.539 250 F HA 0.662 5.189 4.527 -0.000 0.000 0.318 250 F C -0.367 175.516 175.800 0.138 0.000 1.135 250 F CA -0.179 57.938 58.000 0.194 0.000 0.915 250 F CB 1.867 40.925 39.000 0.096 0.000 1.176 250 F HN 0.819 nan 8.300 nan 0.000 0.440 251 S N 4.977 120.459 115.700 -0.364 0.000 2.541 251 S HA 0.429 4.899 4.470 -0.000 0.000 0.271 251 S C 0.139 174.449 174.600 -0.485 0.000 1.133 251 S CA -0.613 57.372 58.200 -0.358 0.000 0.876 251 S CB 0.805 64.040 63.200 0.059 0.000 1.105 251 S HN 0.659 nan 8.310 nan 0.000 0.470 252 F N 0.911 120.724 119.950 -0.230 0.000 2.558 252 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 252 F C 1.281 177.018 175.800 -0.105 0.000 1.119 252 F CA -0.012 57.872 58.000 -0.193 0.000 1.451 252 F CB 0.299 39.258 39.000 -0.068 0.000 1.091 252 F HN 0.461 nan 8.300 nan 0.000 0.563 253 D N 0.805 121.285 120.400 0.133 0.000 2.347 253 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 253 D C 1.007 177.418 176.300 0.184 0.000 1.149 253 D CA 0.089 54.190 54.000 0.169 0.000 0.850 253 D CB 1.589 42.521 40.800 0.221 0.000 1.061 253 D HN 0.118 nan 8.370 nan 0.000 0.487 254 A N 3.343 126.239 122.820 0.126 0.000 1.986 254 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 254 A C 2.047 179.720 177.584 0.148 0.000 1.171 254 A CA 1.887 54.000 52.037 0.126 0.000 0.640 254 A CB -0.517 18.532 19.000 0.081 0.000 0.811 254 A HN 0.639 nan 8.150 nan 0.000 0.451 255 T N -0.993 113.649 114.554 0.148 0.000 2.788 255 T HA -0.099 4.250 4.350 -0.000 0.000 0.268 255 T C 0.882 175.506 174.700 -0.126 0.000 1.044 255 T CA 1.548 63.651 62.100 0.005 0.000 1.139 255 T CB -0.351 68.510 68.868 -0.011 0.000 0.867 255 T HN 0.481 nan 8.240 nan 0.000 0.454 256 F N -0.221 119.822 119.950 0.156 0.000 2.639 256 F HA 0.336 4.863 4.527 -0.000 0.000 0.302 256 F C 0.666 176.609 175.800 0.239 0.000 1.097 256 F CA -0.952 57.201 58.000 0.256 0.000 1.294 256 F CB -0.188 38.965 39.000 0.254 0.000 1.027 256 F HN 0.133 nan 8.300 nan 0.000 0.550 257 H N 0.524 119.687 119.070 0.155 0.000 2.487 257 H HA 0.571 5.127 4.556 -0.001 0.000 0.333 257 H C 0.745 176.081 175.328 0.013 0.000 1.114 257 H CA -0.442 55.615 56.048 0.015 0.000 1.310 257 H CB 1.227 30.948 29.762 -0.068 0.000 1.462 257 H HN 0.172 nan 8.280 nan 0.000 0.516 258 A N 3.122 125.491 122.820 -0.753 0.000 2.822 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.287 258 A C -0.113 177.353 177.584 -0.197 0.000 1.479 258 A CA 0.845 52.564 52.037 -0.530 0.000 0.779 258 A CB -2.022 16.638 19.000 -0.567 0.000 1.022 258 A HN 0.534 nan 8.150 nan 0.000 0.532 259 K N 0.123 120.440 120.400 -0.137 0.000 2.095 259 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 259 K C 0.394 177.017 176.600 0.039 0.000 0.977 259 K CA -0.363 55.935 56.287 0.018 0.000 0.900 259 K CB 0.923 33.555 32.500 0.221 0.000 1.060 259 K HN 0.408 nan 8.250 nan 0.000 0.449 260 K N 1.034 121.532 120.400 0.163 0.000 2.313 260 K HA 0.405 4.725 4.320 -0.000 0.000 0.235 260 K C -0.679 176.129 176.600 0.346 0.000 1.035 260 K CA -0.781 55.638 56.287 0.220 0.000 0.868 260 K CB 1.774 34.342 32.500 0.114 0.000 1.232 260 K HN 0.568 nan 8.250 nan 0.000 0.459 261 Q N 0.773 120.790 119.800 0.362 0.000 2.320 261 Q HA 0.493 4.832 4.340 -0.000 0.000 0.272 261 Q C -1.884 174.231 176.000 0.190 0.000 1.023 261 Q CA -0.711 55.284 55.803 0.320 0.000 0.855 261 Q CB 1.994 31.048 28.738 0.527 0.000 1.367 261 Q HN 0.503 nan 8.270 nan 0.000 0.406 262 I N 4.750 125.355 120.570 0.059 0.000 2.447 262 I HA 0.543 4.712 4.170 -0.000 0.000 0.287 262 I C -2.679 173.440 176.117 0.002 0.000 1.023 262 I CA -2.260 59.059 61.300 0.033 0.000 1.083 262 I CB 1.996 39.977 38.000 -0.032 0.000 1.245 262 I HN 0.534 nan 8.210 nan 0.000 0.434 263 P HA 0.187 nan 4.420 nan 0.000 0.274 263 P C -1.369 175.912 177.300 -0.032 0.000 1.260 263 P CA -0.445 62.625 63.100 -0.050 0.000 0.793 263 P CB 0.492 32.218 31.700 0.043 0.000 1.048 264 C N 2.018 121.298 119.300 -0.032 0.000 2.442 264 C HA 0.532 4.992 4.460 -0.000 0.000 0.335 264 C C -0.546 174.517 174.990 0.123 0.000 1.134 264 C CA -0.589 58.448 59.018 0.032 0.000 1.344 264 C CB -1.430 26.304 27.740 -0.009 0.000 1.956 264 C HN 0.382 nan 8.230 nan 0.000 0.438 265 I N 6.355 126.980 120.570 0.091 0.000 2.337 265 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 265 I C -0.203 175.991 176.117 0.128 0.000 1.046 265 I CA -0.022 61.335 61.300 0.095 0.000 1.324 265 I CB 1.171 39.186 38.000 0.025 0.000 1.409 265 I HN 0.324 nan 8.210 nan 0.000 0.494 266 V N 5.525 125.565 119.914 0.210 0.000 2.326 266 V HA 0.266 4.386 4.120 -0.000 0.000 0.281 266 V C 0.042 176.289 176.094 0.254 0.000 1.015 266 V CA -0.337 62.104 62.300 0.235 0.000 0.823 266 V CB 1.282 33.306 31.823 0.335 0.000 1.009 266 V HN 0.769 nan 8.190 nan 0.000 0.436 267 S N 4.860 120.657 115.700 0.162 0.000 2.454 267 S HA 0.708 5.177 4.470 -0.000 0.000 0.306 267 S C 0.040 174.727 174.600 0.146 0.000 1.100 267 S CA -0.575 57.712 58.200 0.145 0.000 1.087 267 S CB 1.235 64.475 63.200 0.066 0.000 1.019 267 S HN 0.629 nan 8.310 nan 0.000 0.480 268 M N 4.796 124.504 119.600 0.181 0.000 2.596 268 M HA 0.417 4.897 4.480 -0.000 0.000 0.364 268 M C -0.542 175.834 176.300 0.126 0.000 1.158 268 M CA 0.108 55.509 55.300 0.168 0.000 0.940 268 M CB 0.408 33.158 32.600 0.250 0.000 1.388 268 M HN 0.478 nan 8.290 nan 0.000 0.522 269 L N 0.060 121.334 121.223 0.085 0.000 2.452 269 L HA 0.240 4.580 4.340 -0.000 0.000 0.267 269 L C 1.346 178.228 176.870 0.021 0.000 1.188 269 L CA 0.108 54.970 54.840 0.036 0.000 0.821 269 L CB 0.635 42.699 42.059 0.010 0.000 1.102 269 L HN 0.398 nan 8.230 nan 0.000 0.470 270 T N -2.648 111.907 114.554 0.001 0.000 3.044 270 T HA 0.291 4.640 4.350 -0.000 0.000 0.260 270 T C 0.344 175.032 174.700 -0.020 0.000 1.019 270 T CA -0.242 61.856 62.100 -0.003 0.000 0.921 270 T CB 0.278 69.145 68.868 -0.000 0.000 1.053 270 T HN 0.511 nan 8.240 nan 0.000 0.533 271 K N 0.571 120.950 120.400 -0.036 0.000 2.533 271 K HA 0.463 4.783 4.320 -0.000 0.000 0.272 271 K C -1.136 175.414 176.600 -0.084 0.000 0.985 271 K CA -0.862 55.396 56.287 -0.048 0.000 0.876 271 K CB 2.279 34.750 32.500 -0.047 0.000 1.452 271 K HN 0.114 nan 8.250 nan 0.000 0.439 272 E N 0.940 121.084 120.200 -0.094 0.000 2.383 272 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 272 E C -1.036 175.390 176.600 -0.290 0.000 1.050 272 E CA -0.409 55.866 56.400 -0.208 0.000 0.896 272 E CB 0.675 30.283 29.700 -0.153 0.000 0.982 272 E HN 0.114 nan 8.360 nan 0.000 0.424 273 L N 3.828 124.760 121.223 -0.485 0.000 2.343 273 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 273 L C -1.906 174.469 176.870 -0.825 0.000 0.996 273 L CA -0.473 54.058 54.840 -0.515 0.000 0.831 273 L CB 0.539 42.362 42.059 -0.392 0.000 1.232 273 L HN 0.396 nan 8.230 nan 0.000 0.413 274 Y N 4.779 124.787 120.300 -0.486 0.000 2.364 274 Y HA 0.364 4.914 4.550 -0.001 0.000 0.340 274 Y C 0.413 175.959 175.900 -0.589 0.000 0.975 274 Y CA -0.434 57.306 58.100 -0.599 0.000 1.089 274 Y CB 1.355 39.326 38.460 -0.815 0.000 1.192 274 Y HN 0.522 nan 8.280 nan 0.000 0.454 275 F N 0.752 120.654 119.950 -0.079 0.000 2.502 275 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 275 F C 0.500 176.352 175.800 0.086 0.000 1.111 275 F CA -0.108 57.881 58.000 -0.019 0.000 1.445 275 F CB -0.540 38.465 39.000 0.008 0.000 1.081 275 F HN 0.465 nan 8.300 nan 0.000 0.558 276 Y N -0.782 119.681 120.300 0.272 0.000 2.596 276 Y HA 0.627 5.177 4.550 -0.001 0.000 0.326 276 Y C 0.206 176.229 175.900 0.205 0.000 1.167 276 Y CA -1.857 56.362 58.100 0.197 0.000 1.246 276 Y CB 0.425 38.951 38.460 0.111 0.000 1.347 276 Y HN 0.033 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.222 119.070 0.254 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.120 56.048 0.119 0.000 1.023 277 H CB 0.000 29.783 29.762 0.035 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496